Electronic structures of two kinds of oligoborane radical anions: mixed-valence description of a reducedp-phenylenediborane and spin density distributions in distorted octahedral clusters [B6Hal6]•−, Hal = Cl, Br, I

2007 ◽  
Vol 5 (4) ◽  
pp. 267-276 ◽  
Author(s):  
Stanislav Záliš ◽  
Wolfgang Kaim
Keyword(s):  
Spin Density ◽  
Electronic Structures ◽  
Mixed Valence ◽  
Radical Anions ◽  
Density Distributions ◽  
Octahedral Clusters ◽  
Distorted Octahedral

EPR Studies on Carboxylic Esters. Part 20. EPR Spectra and Spin Densities in Radical Anions of Isocoumarin, Benzocoumarin and their Sulfur Analogues

2009 ◽  
Vol 2009 (5) ◽  
pp. 283-286 ◽  
Author(s):  
Jürgen Voss ◽  
Gabriele Kupczik ◽  
Heidi Stahncke
Keyword(s):  
Hyperfine Structure ◽  
Spin Density ◽  
Coupling Constants ◽  
Epr Spectra ◽  
Radical Anions ◽  
Mo Calculations ◽  
Density Distributions ◽  
Carboxylic Esters ◽  
Spin Densities

The radical anions of isocoumarin, benzocoumarin and the six corresponding sulfur analogues have been generated by internal electroreduction and studied by EPR spectrosopy. The spin density distributions have been evaluated from the proton hyperfine structure coupling constants and by MO calculations. They are discussed with respect to the spin density distributions in related radical anions.

Unrestricted Hartree-Fock spin density distributions in nitro aromatic radical anions

1971 ◽  
Vol 22 (4) ◽  
pp. 369-377 ◽  
Author(s):  
D. N. Nanda ◽  
J. Subramanian ◽  
P. T. Narasimhan
Keyword(s):  
Spin Density ◽  
Radical Anions ◽  
Aromatic Radical ◽  
Hartree Fock ◽  
Density Distributions ◽  
Nitro Aromatic

Spin density distributions in radical anions of heterocyclic amine N-oxides

1980 ◽  
Vol 57 (2) ◽  
pp. 163-168
Author(s):  
Krishan K. Sharma ◽  
Russell J. Boyd
Keyword(s):  
Spin Density ◽  
Radical Anions ◽  
Heterocyclic Amine ◽  
Density Distributions

Conformational Studies of the Benzophenone and Thiobenzophenone Radical Anions

1972 ◽  
Vol 50 (9) ◽  
pp. 1427-1429 ◽  
Author(s):  
F. C. Adam ◽  
Leon J. Aarons
Keyword(s):  
Spin Density ◽  
Energy Barrier ◽  
Reasonable Agreement ◽  
Low Energy ◽  
Radical Anions ◽  
Conformational Studies ◽  
Density Distributions ◽  
Planar Form ◽  
Repulsion Potential ◽  
Phenyl Rings

A conformational energy map is calculated for the anions of benzophenone and thiobenzophenone, using a Bartell repulsion potential. A low energy configuration is obtained in which the phenyl rings are counterrotated by 30° from the planar form. The energy barrier to concerted rotation is also calculated and found to be in reasonable agreement with the findings of Takeshita and Hirota for the oxyketyl. Spin density distributions are also given.

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